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Ulipristal Acetate
CAS: 126784-99-4 | C30H37NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126784-99-4
Molecular Formula:
C30H37NO4
Molecular Mass:
475.63 g/mol
Names and Synonyms:
Ulipristal Acetate
17α-Acetoxy-11β-[4-N,N-dimethylaminophenyl]-19-norpregna-4,9-diene-3,20-dione
EllaOne
Esmya
17-Acetoxy-11β-[(4-(N,N-dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione
17-Acetyloxy-11β-[(4-(N,N-dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione
17-Acetoxy-11β-[(4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione
19-Norpregna-4,9-diene-3,20-dione, 17-(acetyloxy)-11-[4-(dimethylamino)phenyl]-, (11β)-
(11β)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione
CDB 2914
RTI 3021-012
CBD(VA) 2914
VA 2914
17α-Acetoxy-11β-(4-dimethylaminophenyl)-19-norpregna-4,9-dien-3,20-dione
RU 44675
HRP 2000
Ulipristal acetate
Identifiers:
SMILES:
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChI:
InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
Key Properties
Melting Point
183-185 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.63 g/mol | CAS Common Chemistry |
| 475.6290000000003 g/mol | RDKit | |
| 475.27225866400005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C(=O)C)CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(C5=CC=C(C=C5)N(C)C)CC21C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OOLLAFOLCSJHRE-ZHAKMVSLSA-N | CAS Common Chemistry |
| Melting Point | 183-185 °C | CAS Common Chemistry |
| Name | Ulipristal acetate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.68000000000001 Ų | RDKit |
| LogP | 5.543000000000006 | RDKit |
| Molar Refractivity | 136.20999999999992 | RDKit |
